1-[bis(pyrrolidin-1-yl)phosphoroso]pyrrolidine

• ChemBase ID: 152028
• Molecular Formular: C12H24N3OP
• Molecular Mass: 257.312221
• Monoisotopic Mass: 257.16569903
• SMILES: C1CCN(C1)P(=O)(N1CCCC1)N1CCCC1
• Canonical SMILES: O=P(N1CCCC1)(N1CCCC1)N1CCCC1
• InChI: InChI=1S/C12H24N3OP/c16-17(13-7-1-2-8-13,14-9-3-4-10-14)15-11-5-6-12-15/h1-12H2
• InChIKey: GQOGEHIVQIMJMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(pyrrolidin-1-yl)phosphoroso]pyrrolidine
• IUPAC Traditional name: 1-[bis(pyrrolidin-1-yl)phosphoroso]pyrrolidine
• Synonyms: Phosphoric acid tripyrrolidide; Tripyrrolidinophosphine oxide; Tris(N,N-tetramethylene)phosphoric acid triamide; 三吡咯烷氧化膦; 三(N,N-四亚甲基)磷酰胺

Database IDs

• CAS Number: 6415-07-2
• EC Number: 229-118-2
• MDL Number: MFCD00014095
• Beilstein Number: 3550018
• PubChem SID: 162246174; 24889753
• PubChem CID: 80866

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1853058
• LogD (pH = 7.4): -0.18528315
• Log P: -0.18528287
• Molar Refractivity: 71.2613 cm^3
• Polarizability: 28.503206 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-142 °C/0.1 mmHg(lit.)
• Flash Point: 112 °C; 233.6 °F
• Density: 1.120 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.514

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C12H24N3OP

DETAILS

Sigma Aldrich - 93404

Caution
may darken on storage
Other Notes
Polar aprotic solvent with the highest known electrondonating power1
Packaging
5, 25 mL in glass bottle